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Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66
[Image: see text] We report an investigation of the “missing-linker phenomenon” in the Zr-based metal–organic framework UiO-66 using atomistic force field and quantum chemical methods. For a vacant benzene dicarboxylate ligand, the lowest energy charge-capping mechanism involves acetic acid or Cl(–)...
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| 出版年: | J Phys Chem C Nanomater Interfaces |
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| 主要な著者: | , , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
American Chemical
Society
2016
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| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5010357/ https://ncbi.nlm.nih.gov/pubmed/27610208 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.6b01659 |
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